MassBank Record: IA000465

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14(15)-EET-[d11]; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]1-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: IA000465
RECORD_TITLE: 14(15)-EET-[d11]; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]1-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0101.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H32O3
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-
CH$LINK: CHEBI CHEBI:34157
CH$LINK: LIPIDMAPS LMFA03080005
CH$LINK: INCHIKEY JBSCUHKPLGKXKH-ILYOTBPNSA-N
CH$LINK: PUBCHEM CID:5283205

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 330.296905517578
MS$FOCUSED_ION: PRECURSOR_M/Z 330.296905517578
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-

PK$SPLASH: splash10-00di-0910000000-c686925fdb2ec00ecc55
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  124.16582468232151 124.166 124.1661 -2.217333704500913
  150.18102985021736 150.182 150.1817 -4.462259933465842
  175.14894739718596 175.149 175.149 -0.3003317977097938
  214.2498900005383 214.250 214.2495 1.8203101444290855
  219.13961800739497 219.139 219.1388 3.7328277555998524
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  124.16582468232151 766.6575625 999
  150.18102985021736 379.37769000000003 597
  175.14894739718596 257.0115 307
  214.2498900005383 79.27435 103
  219.13961800739497 124.155174 106
//